LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
fitpod InP_param.pod InP_data.pod
**************** Begin of POD Potentials ****************
species: In P 
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 0.8
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 2
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 12
number of local descriptors per element for three-body potential: 75
number of local descriptors per element for four-body potential: 64
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 152
number of global descriptors: 304
**************** End of POD Potentials ****************

**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: XYZ
path to test data set: XYZ
path to environment configuration set: XYZ
basename for output files: InP
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
save pod descriptors: 0
compute pod descriptors: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
--------------------------------------------------------
 data file  | number of configurations | number of atoms
--------------------------------------------------------
 Bulk.xyz   |                 1        |           8
 EOS.xyz    |               268        |        2080
 Shear.xyz  |               346        |        2768
 Strain.xyz |               163        |        1304
 aIn.xyz    |                54        |       11664
 aP.xyz     |                21        |        4536
 aa.xyz     |                20        |        4320
 iIn.xyz    |                41        |        8897
 iP.xyz     |               100        |       21700
 s_aIn.xyz  |               121        |        7744
 s_aP.xyz   |                72        |        4608
 s_aa.xyz   |                18        |        1152
 s_iIn.xyz  |               144        |        9360
 s_iP.xyz   |               337        |       21905
 s_vIn.xyz  |                17        |        1071
 s_vP.xyz   |                77        |        4851
 s_vv.xyz   |                65        |        4030
 vP.xyz     |                10        |        2150
 vv.xyz     |                19        |        4066
--------------------------------------------------------
number of files: 19
number of configurations in all files: 1894
number of atoms in all files: 118214
minimum number of atoms: 4
maximum number of atoms: 217
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 217
maximum number of atoms in extended domain: 5859
maximum number of neighbors in extended domain: 1271403
size of double memory: 5555904
size of descriptor matrix: 304 x 304
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
Configuration: # 401
Configuration: # 501
Configuration: # 601
Configuration: # 701
Configuration: # 801
Configuration: # 901
Configuration: # 1001
Configuration: # 1101
Configuration: # 1201
Configuration: # 1301
Configuration: # 1401
Configuration: # 1501
Configuration: # 1601
Configuration: # 1701
Configuration: # 1801
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
Configuration: # 401
Configuration: # 501
Configuration: # 601
Configuration: # 701
Configuration: # 801
Configuration: # 901
Configuration: # 1001
Configuration: # 1101
Configuration: # 1201
Configuration: # 1301
Configuration: # 1401
Configuration: # 1501
Configuration: # 1601
Configuration: # 1701
Configuration: # 1801
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
--------------------------------------------------------------------------------------------
     File     | # configs |  # atoms  | MAE energy  | RMSE energy | MAE force  | RMSE force
--------------------------------------------------------------------------------------------
Bulk.xyz              1           8     0.001678      0.001678      0.000000      0.000000  
EOS.xyz             268        2080     0.001463      0.001817      0.001107      0.015464  
Shear.xyz           346        2768     0.000415      0.000640      0.008335      0.012863  
Strain.xyz          163        1304     0.001129      0.001374      0.000021      0.000036  
aIn.xyz              54       11664     0.000737      0.000796      0.007969      0.016112  
aP.xyz               21        4536     0.001396      0.001407      0.019599      0.054174  
aa.xyz               20        4320     0.001991      0.001991      0.016735      0.027955  
iIn.xyz              41        8897     0.001548      0.001687      0.013910      0.025462  
iP.xyz              100       21700     0.001090      0.001203      0.009692      0.018549  
s_aIn.xyz           121        7744     0.000856      0.000889      0.011041      0.017399  
s_aP.xyz             72        4608     0.002255      0.003587      0.032425      0.045878  
s_aa.xyz             18        1152     0.001198      0.001200      0.037169      0.047713  
s_iIn.xyz           144        9360     0.002014      0.002255      0.035374      0.050726  
s_iP.xyz            337       21905     0.001655      0.002178      0.025130      0.038368  
s_vIn.xyz            17        1071     0.007984      0.007992      0.023190      0.039575  
s_vP.xyz             77        4851     0.000245      0.000281      0.018303      0.025818  
s_vv.xyz             65        4030     0.001759      0.001986      0.039037      0.052667  
vP.xyz               10        2150     0.000640      0.000640      0.005452      0.009834  
vv.xyz               19        4066     0.001336      0.001403      0.020930      0.034386  
--------------------------------------------------------------------------------------------
All files          1894      118214     0.001288      0.001855      0.018109      0.032648  
--------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:27
